4-(Trifluoromethyl)mandelic acid

C9H7F3O3CAS 395-35-7220.15 g/mol

Open in Covalent MOL file
OHOHOFFF
AlcoholAlkyl halideCarboxylic acid

Properties

Molecular formula
C9H7F3O3
Molar mass
220.15 g/mol
Exact mass
220.0347 Da
logP
1.82Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
395-35-7
SMILES
O=C(O)C(O)c1ccc(C(F)(F)F)cc1
InChIKey
SDGXYUQKJPFLDG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzeneacetic acid, α-hydroxy-4-(trifluoromethyl)-
  • Mandelic acid, 4-(trifluoromethyl)-
  • α-Hydroxy-4-(trifluoromethyl)benzeneacetic acid
  • p-(Trifluoromethyl)mandelic acid
  • 2-Hydroxy-2-(4-trifluoromethylphenyl)acetic acid
  • DL-4-(Trifluoromethyl)mandelic acid

Work with 4-(Trifluoromethyl)mandelic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(Trifluoromethyl)-dl-phenylglycine142012-65-564 % similar 4-Fluoromandelic acid395-33-562 % similar 4-Hydroxymandelic acid1198-84-161 % similar (S)-Mandelic acid17199-29-058 % similar (-)-Mandelic acid611-71-258 % similar Mandelic acid611-72-358 % similar Mandelic acid90-64-258 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-957 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-0 2,4,5-Trifluoro-3-methoxy-benzoic acid methyl ester136897-64-8 2-Methoxy-5-(trifluoromethoxy)benzaldehyde145742-65-0 Methyl 2-(trifluoromethoxy)benzoate148437-99-4 Methyl 3-(trifluoromethoxy)benzoate148438-00-0 3-(Trifluoromethoxy)phenylacetic Acid203302-97-0 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-5 2-(Trifluoromethoxy)benzeneacetic acid220239-67-8

Elsewhere

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